78850-37-0 (6-硝基-3,4-二氢-2(1H)-喹啉酮,(3aR,4R,7aR)-3a,7a-Dihydro-2-methyl-4-(1S,2R)-1,2,3-tris(acetyloxy)propyl-4H-pyrano3,4-doxazole-6-carboxylic Acid Methyl Ester)

CAS号:
78850-37-0
中文名称:
6-硝基-3,4-二氢-2(1H)-喹啉酮
英文名称:
(3aR,4R,7aR)-3a,7a-Dihydro-2-methyl-4-(1S,2R)-1,2,3-tris(acetyloxy)propyl-4H-pyrano3,4-doxazole-6-carboxylic Acid Methyl Ester
分子式:
C18H23NO10
分子量:
413.37592625618

6-硝基-3,4-二氢-2(1H)-喹啉酮(78850-37-0)名称与标识符

名称

中文别名:
(3aR,4R,7aR)-3a,7a-二氢-2-甲基-4-[(1S,2R)-1,2,3-三s(乙酰基氧基)丙基]-4H-吡喃并[3,4-d]噁唑-6-羧酸甲酯;6-硝基-3,4-二氢-2(1H)-喹啉酮;
英文别名:
(3aR,4R,7aR)-3a,7a-Dihydro-2-methyl-4-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]-4H-pyrano[3,4-d]oxazole-6-carboxylic Acid Methyl Ester;(3aR,4R,7aR)-3a,7a-Dihydro-2-methyl-4-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]-4H-pyrano[3,4-d]oxazole-;(3AR,4R,7AR)-3A,7A-DIHYDRO-2-METHYL-4-[(1S,2R)-1,2,3-TRIS(ACETYLOXY)PROPYL]-4H-PYRANO[3,4-D]OXAZOLE-6-CARBOXYLIC ACID M...;methyl (3aR,4R,7aR)-2-methyl-4-(1S,2R,3-triacetoxypropyl)-3a,7a-dihydro-4H-pyrano[3,4-d]oxazole-6-carboxylate;methyl (3aR,4R,7aR)-2-methyl-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylate;(1S,2R)-1-((3aR,4R,7aR)-6-(methoxycarbonyl)-2;2-Methyl-(methyl 7,8,9-tri-O-acetyl-2,6-anhydro-3,5-dideoxy-D-glycero-D-talonon-2-enonante)-< 4,5-d> -2-oxazoline;methyl 7,8,9-tri-O-acetyl-2,3-didehydro-2,3,5-trideoxy-4',5'-dihydro-2'-methyloxazolo< 5.4-d> -D-glycero-D-talo-2-nonulopyranosidonate;DTXSID10551159;NHGHQTDLCDGYEQ-LMHBHQSJSA-N;(1S,2R)-1-((3aR,4R,7aR)-6-(methoxycarbonyl)-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d]oxazol-4-yl)propane-1,2,3-triyl triacetate;(1S,2R)-1-((3AR,4R,7aR)-6-(methoxycarbonyl)-2-methyl-3a,7a-dihydro-4H-pyrano[3,4-d]oxazol-4-yl)propane-1,2,3-triyl triacetate;methyl (3aR,4R,7aR)-2-methyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylate;methyl (3aR,4R,7aR)-2-methyl-4-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]-3aH,4H,7aH-pyrano[3,4-d][1,3]oxazole-6-carboxylate;EC 415-670-3;methyl (3aR,4R,7aR)-2-methyl-4-(1S,2R,3-triacetoxypropyl)-3a,7a-dihydro-4H-pyrano(3,4-d)oxazole-6-carboxylate;(1S,2R)-1-((3 aR,4R,7aR)-6-(methoxycarbonyl)-2-methyl-4,7a-dihydro-3aH-pyrano[3,4-d]oxazol-4-yl)propane-1,2,3-triyl triacetate;Methyl (3alphaR,4R,7aR)-3alpha,7alpha-dihydro-2-methyl-4-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]-4H-pyrano[3,4-d]oxazole-6-carboxylate;78850-37-0;SCHEMBL15045967;

标识符

InChIKey:
NHGHQTDLCDGYEQ-LMHBHQSJSA-N
Inchi:
1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(18(23)24-5)29-17(15)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-17H,7H2,1-5H3/t12-,14-,15-,16-,17-/m1/s1
SMILES:
O1C(C(=O)OC)=C[C@@H]2[C@H]([C@@H]1[C@@H]([C@@H](COC(C)=O)OC(C)=O)OC(C)=O)N=C(C)O2

6-硝基-3,4-二氢-2(1H)-喹啉酮(78850-37-0)物化性质

实验特性

  • 折射率 : 1.555
  • 沸点 : 469.532°C at 760 mmHg
  • 熔点 : NA
  • 蒸气压 : 0.0±1.2 mmHg at 25°C
  • 闪点 : 170.889°C
  • 溶解度 : Chloroform, Ethyl Acetate
  • 密度 : 1.408

计算特性

  • 精确分子量 : 413.13219593g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 11
  • 同位素质量 : 413.13219593g/mol
  • 重原子数量 : 29
  • 复杂度 : 743
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -0.1
  • 拓扑分子极性表面积 : 136Ų

6-硝基-3,4-二氢-2(1H)-喹啉酮(78850-37-0)参考资料

Reaxys RN:
PubChem CID: